Package qsardes.cdk

# Class CdkBuilder

java.lang.Object
qsardes.cdk.CdkBuilder

public final class CdkBuilder extends Object
This class runs CDK descriptors calculation and harmonize the returned values as String maps.

- ## Constructor Summary

  Constructors
  Constructor
  Description
  `CdkBuilder(org.openscience.cdk.qsar.IMolecularDescriptor descr, Object[] param, AbstractMoleculeBuilder mol_build)`
  Constructs CDK descriptors calculator.

- ## Method Summary

  Modifier and Type
  Method
  Description
  `Map<String,String>`
  `calc_descr_expl_hydrogens()`
  Calculates CDK descriptor values using explicit hydrogens.
  `Map<String,String>`
  `calc_descr_impl_hydrogens()`
  Calculates CDK descriptor values using implicit hydrogens.

  ### Methods inherited from class java.lang.Object

  `clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait`

- ## Constructor Details

  - ### CdkBuilder

    public CdkBuilder(org.openscience.cdk.qsar.IMolecularDescriptor descr, Object[] param, AbstractMoleculeBuilder mol_build)
    Constructs CDK descriptors calculator.
    Parameters:
      `descr` - CDK descriptor class.
      `param` - CDK descriptor parameters.
      `mol_build` - Molecular builder representation.

- ## Method Details

  - ### calc_descr_impl_hydrogens

    public Map<String,String> calc_descr_impl_hydrogens()
    Calculates CDK descriptor values using implicit hydrogens.
    Returns:
      Descriptor values mapped as name:value.

  - ### calc_descr_expl_hydrogens

    public Map<String,String> calc_descr_expl_hydrogens()
    Calculates CDK descriptor values using explicit hydrogens.
    Returns:
      Descriptor values mapped as name:value.